CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08226_t0 (7794)

Formula C₂₃H₃₁NO₆

MW 417.5

InChIKey QBIHIGNYQFSBGW-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 61

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 5.1942

PSA 105.84

MR 117.32

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.92498

PM7_Total_Energy_ev -5201.2224

PM7_Electronic_Energy_ev -40263.2927

PM7_Dipole_Debye 5.99766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.753

PM7_LUMO_Energy_ev -0.825

PM7_COSMO_Area_square_ang 490.88

PM7_COSMO_Volue_cubic_ang 531.21

PM7_Electron_Affinity_ev 0.825

PM7_Ionization_Energy_ev 8.753

PM7_Energy_Gap_ev 7.928

PM7_Global_Hardness_ev 3.964

PM7_Global_Softness_ev 0.2522704339051463

PM7_Chemical_Potential_ev -4.789

PM7_Electronigativity_ev 4.789

PM7_Back_Donation_Energy_ev -0.991

PM7_Electrophilicity_ev 2.892850782038345

OPENEYE_Name methyl ~{N}-[(~{E})-5-[5-[(2~{E},4~{E})-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxo-pyran-2-yl]pent-1-enyl]carbamate

SMILES c1c(c(c(=O)oc1CCCC=CNC(=O)OC)C(=O)C(=CC=C(C)CCCC)C)O

Canonical_SMILES CCCC/C(=C/C=C(/C(=O)c1c(O)cc(oc1=O)CCC/C=C/NC(=O)OC)C)/C

InChI 1/C23H31NO6/c1-5-6-10-16(2)12-13-17(3)21(26)20-19(25)15-18(30-22(20)27)11-8-7-9-14-24-23(28)29-4/h9,12-15,25H,5-8,10-11H2,1-4H3,(H,24,28)/f/h24H

InChI_3D 1S/C23H31NO6/c1-5-6-10-16(2)12-13-17(3)21(26)20-19(25)15-18(30-22(20)27)11-8-7-9-14-24-23(28)29-4/h9,12-15,25H,5-8,10-11H2,1-4H3,(H,24,28)/b14-9+,16-12+,17-13+

AuxInfo 1/1/N:16,15,14,17,21,23,19,22,8,20,18,7,6,9,1,12,11,4,3,2,10,5,13,24,29,26,25,27,30,28/F:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;d1;s2;;s6;;w8;s2;w6s10;w7;;s11;s12;;;s4;s8;s12;s16;s18s19;s20s21;s9s13;d5;d10;d13;s4s5;s3;s13s17;s1;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s29;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;4.1138,-.3822,0;4.1124,-1.3822,0;-4.3375,3.4925,0;-5.202,2.9899,0;2.3818,-.3797,0;3.2485,.119,0;4.9777,-1.8835,0;-6.0636,1.4874,0;3.25,1.119,0;5.8444,-1.3847,0;4.9719,-5.8835,0;-6.9252,-.0152,0;-1.735,2.0001,0;-3.47,2.995,0;4.9762,-2.8835,0;4.9733,-4.8835,0;-2.6025,2.4976,0;4.9748,-3.8835,0;-5.1991,1.9899,0;1.735,2.0001,0;2.3803,-1.3797,0;-6.9311,1.9848,0;0,2.0104,0;0,-1,0;-6.0607,.4874,0;-1.3001,.2469,0;4.5472,-.1328,0;3.679,-1.6316,0;-4.339,3.9925,0;-5.6358,3.2386,0;2.75,1.1198,0;3.75,1.1183,0;3.2507,1.619,0;5.595,-.9513,0;6.0938,-1.8181,0;6.2778,-1.1353,0;5.4719,-5.8842,0;4.4719,-5.8827,0;4.9711,-6.3835,0;-6.6739,-.4475,0;-7.1765,.4171,0;-7.3575,-.2665,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-3.7187,2.5613,0;-3.2213,3.4288,0;5.4762,-2.8842,0;4.4762,-2.8827,0;4.4733,-4.8827,0;5.4733,-4.8842,0;-2.3538,2.9313,0;-2.8512,2.0638,0;5.4748,-3.8842,0;4.4748,-3.8827,0;-4.7653,1.7412,0;.433,-1.25,0;

Duplicates DB08226_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08226_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08226_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08226_t0.sdf

Formula	C₂₃H₃₁NO₆
MW	417.5
InChIKey	QBIHIGNYQFSBGW-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	61
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	5.1942
PSA	105.84
MR	117.32
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.92498
PM7_Total_Energy_ev	-5201.2224
PM7_Electronic_Energy_ev	-40263.2927
PM7_Dipole_Debye	5.99766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.753
PM7_LUMO_Energy_ev	-0.825
PM7_COSMO_Area_square_ang	490.88
PM7_COSMO_Volue_cubic_ang	531.21
PM7_Electron_Affinity_ev	0.825
PM7_Ionization_Energy_ev	8.753
PM7_Energy_Gap_ev	7.928
PM7_Global_Hardness_ev	3.964
PM7_Global_Softness_ev	0.2522704339051463
PM7_Chemical_Potential_ev	-4.789
PM7_Electronigativity_ev	4.789
PM7_Back_Donation_Energy_ev	-0.991
PM7_Electrophilicity_ev	2.892850782038345
OPENEYE_Name	methyl ~{N}-[(~{E})-5-[5-[(2~{E},4~{E})-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxo-pyran-2-yl]pent-1-enyl]carbamate
SMILES	c1c(c(c(=O)oc1CCCC=CNC(=O)OC)C(=O)C(=CC=C(C)CCCC)C)O
Canonical_SMILES	CCCC/C(=C/C=C(/C(=O)c1c(O)cc(oc1=O)CCC/C=C/NC(=O)OC)C)/C
InChI	1/C23H31NO6/c1-5-6-10-16(2)12-13-17(3)21(26)20-19(25)15-18(30-22(20)27)11-8-7-9-14-24-23(28)29-4/h9,12-15,25H,5-8,10-11H2,1-4H3,(H,24,28)/f/h24H
InChI_3D	1S/C23H31NO6/c1-5-6-10-16(2)12-13-17(3)21(26)20-19(25)15-18(30-22(20)27)11-8-7-9-14-24-23(28)29-4/h9,12-15,25H,5-8,10-11H2,1-4H3,(H,24,28)/b14-9+,16-12+,17-13+
AuxInfo	1/1/N:16,15,14,17,21,23,19,22,8,20,18,7,6,9,1,12,11,4,3,2,10,5,13,24,29,26,25,27,30,28/F:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;d1;s2;;s6;;w8;s2;w6s10;w7;;s11;s12;;;s4;s8;s12;s16;s18s19;s20s21;s9s13;d5;d10;d13;s4s5;s3;s13s17;s1;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s29;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;4.1138,-.3822,0;4.1124,-1.3822,0;-4.3375,3.4925,0;-5.202,2.9899,0;2.3818,-.3797,0;3.2485,.119,0;4.9777,-1.8835,0;-6.0636,1.4874,0;3.25,1.119,0;5.8444,-1.3847,0;4.9719,-5.8835,0;-6.9252,-.0152,0;-1.735,2.0001,0;-3.47,2.995,0;4.9762,-2.8835,0;4.9733,-4.8835,0;-2.6025,2.4976,0;4.9748,-3.8835,0;-5.1991,1.9899,0;1.735,2.0001,0;2.3803,-1.3797,0;-6.9311,1.9848,0;0,2.0104,0;0,-1,0;-6.0607,.4874,0;-1.3001,.2469,0;4.5472,-.1328,0;3.679,-1.6316,0;-4.339,3.9925,0;-5.6358,3.2386,0;2.75,1.1198,0;3.75,1.1183,0;3.2507,1.619,0;5.595,-.9513,0;6.0938,-1.8181,0;6.2778,-1.1353,0;5.4719,-5.8842,0;4.4719,-5.8827,0;4.9711,-6.3835,0;-6.6739,-.4475,0;-7.1765,.4171,0;-7.3575,-.2665,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-3.7187,2.5613,0;-3.2213,3.4288,0;5.4762,-2.8842,0;4.4762,-2.8827,0;4.4733,-4.8827,0;5.4733,-4.8842,0;-2.3538,2.9313,0;-2.8512,2.0638,0;5.4748,-3.8842,0;4.4748,-3.8827,0;-4.7653,1.7412,0;.433,-1.25,0;
Duplicates	DB08226_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08226_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08226_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08226_t0.sdf